MMsINC Database Search


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MMsINC code: MMs02445241

Type: Neutral
Formula: C₁₀H₁₁N₃O₅S

SMILES:

S(C#N)C1=CN(C2OC(CO)C(O)C2)C(=O)NC1=O

InChI:

InChI=1/C10H11N3O5S/c11-4-19-7-2-13(10(17)12-9(7)16)8-1-5(15)6(3-14)18-8/h2,5-6,8,14-15H,1,3H2,(H,12,16,17)/t5-,6+,8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.845 kcal/mol

Physical Properties
Molecular Weight: 285.28 g/mol	logS: -1.76672	SlogP: -0.937916	Reactive groups: 0

Topological Properties
Globularity: 0.178528	Sterimol/B1: 3.82695	Sterimol/B2: 4.4625	Sterimol/B3: 4.71007
Sterimol/B4: 4.92614	Sterimol/L: 13.0782

Surface and Volume Properties
Accessible surface: 460.79	Positive charged surface: 264.719	Negative charged surface: 196.07	Volume: 230
Hydrophobic surface: 174.834	Hydrophilic surface: 285.956

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 3

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.